[gmx-users] Are water molecules restrained "by default"?

Justin Lemkul jalemkul at vt.edu
Tue Jul 28 16:30:16 CEST 2015

On 7/28/15 10:16 AM, Dawid das wrote:
> 2015-07-28 15:02 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:
>> Those are reference positions for restraints.  The restraints won't be
>> applied to anything that's not actually specified in [position_restraints].
> Right, so that means that if I read all atoms in *trp file as I send you in
> my previous message but only heavy atoms indexes are present in posre.itp
> file, it's all fine? Only those heavy ones are restrained?




Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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